(3R,4R)-1-[4-[3-chloro-2-[[(5R)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(1R,2R,5R)-2-(ethoxymethyl)-3-[6-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-(oxan-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[7-(oxan-4-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

C139H167ClN14O20S — CID 158378266

IUPAC(3R,4R)-1-[4-[3-chloro-2-[[(5R)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(1R,2R,5R)-2-(ethoxymethyl)-3-[6-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-(oxan-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[7-(oxan-4-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCCOC[C@@H]1N(c2cccc(-c3cccc(C)c3OCc3cc(C)c4c(c3)CCN(C3CCOCC3)C4)n2)C[C@@H]2C[C@@]21C(=O)O.COC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3ccc4c(n3)CCN(C3CCOCC3)C4)n2)C[C@@H]2C[C@@]21C(=O)O.COC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3cnc4c(c3)CCN(C3CCOCC3)CC4)n2)C[C@@H]2C[C@@]21C(=O)O.CO[C@H]1CN(c2nc(-c3cccc(Cl)c3OCc3ccc4c(c3)[C@@H](C)CN(C3CCOCC3)CC4)cs2)CC[C@H]1C(=O)O
InChIInChI=1S/C37H45N3O5.C35H42N4O5.C34H40N4O5.C33H40ClN3O5S/c1-4-43-23-33-37(36(41)42)19-28(37)20-40(33)34-10-6-9-32(38-34)30-8-5-7-24(2)35(30)45-22-26-17-25(3)31-21-39(14-11-27(31)18-26)29-12-15-44-16-13-29;1-23-5-3-6-28(30-7-4-8-32(37-30)39-20-26-18-35(26,34(40)41)31(39)22-42-2)33(23)44-21-24-17-25-9-13-38(14-10-29(25)36-19-24)27-11-15-43-16-12-27;1-22-5-3-6-27(29-7-4-8-31(36-29)38-19-24-17-34(24,33(39)40)30(38)21-41-2)32(22)43-20-25-10-9-23-18-37(14-11-28(23)35-25)26-12-15-42-16-13-26;1-21-17-36(24-10-14-41-15-11-24)12-8-23-7-6-22(16-27(21)23)19-42-31-25(4-3-5-28(31)34)29-20-43-33(35-29)37-13-9-26(32(38)39)30(18-37)40-2/h5-10,17-18,28-29,33H,4,11-16,19-23H2,1-3H3,(H,41,42);3-8,17,19,26-27,31H,9-16,18,20-22H2,1-2H3,(H,40,41);3-10,24,26,30H,11-21H2,1-2H3,(H,39,40);3-7,16,20-21,24,26,30H,8-15,17-19H2,1-2H3,(H,38,39)/t28-,33-,37+;26-,31+,35+;24-,30+,34+;21-,26+,30-/m0000/s1
InChIKeyGVLWRCNHFFSLMN-QIHINDDXSA-N
MW2421.46 g/mol
LogP20.94
Rot. Bonds36

About (3R,4R)-1-[4-[3-chloro-2-[[(5R)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(1R,2R,5R)-2-(ethoxymethyl)-3-[6-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-(oxan-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[7-(oxan-4-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

(3R,4R)-1-[4-[3-chloro-2-[[(5R)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(1R,2R,5R)-2-(ethoxymethyl)-3-[6-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-(oxan-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[7-(oxan-4-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (PubChem CID 158378266) has the molecular formula C139H167ClN14O20S and a molecular weight of 2421.46 g/mol. Its IUPAC name is (3R,4R)-1-[4-[3-chloro-2-[[(5R)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(1R,2R,5R)-2-(ethoxymethyl)-3-[6-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-(oxan-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[7-(oxan-4-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[4-[3-chloro-2-[[(5R)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(1R,2R,5R)-2-(ethoxymethyl)-3-[6-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-(oxan-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[7-(oxan-4-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
PubChem CID158378266
Molecular FormulaC139H167ClN14O20S
Molecular Weight2421.46 g/mol
Exact Mass2419.19
IUPAC Name(3R,4R)-1-[4-[3-chloro-2-[[(5R)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(1R,2R,5R)-2-(ethoxymethyl)-3-[6-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-(oxan-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[7-(oxan-4-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCCOC[C@@H]1N(c2cccc(-c3cccc(C)c3OCc3cc(C)c4c(c3)CCN(C3CCOCC3)C4)n2)C[C@@H]2C[C@@]21C(=O)O.COC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3ccc4c(n3)CCN(C3CCOCC3)C4)n2)C[C@@H]2C[C@@]21C(=O)O.COC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3cnc4c(c3)CCN(C3CCOCC3)CC4)n2)C[C@@H]2C[C@@]21C(=O)O.CO[C@H]1CN(c2nc(-c3cccc(Cl)c3OCc3ccc4c(c3)[C@@H](C)CN(C3CCOCC3)CC4)cs2)CC[C@H]1C(=O)O
InChIInChI=1S/C37H45N3O5.C35H42N4O5.C34H40N4O5.C33H40ClN3O5S/c1-4-43-23-33-37(36(41)42)19-28(37)20-40(33)34-10-6-9-32(38-34)30-8-5-7-24(2)35(30)45-22-26-17-25(3)31-21-39(14-11-27(31)18-26)29-12-15-44-16-13-29;1-23-5-3-6-28(30-7-4-8-32(37-30)39-20-26-18-35(26,34(40)41)31(39)22-42-2)33(23)44-21-24-17-25-9-13-38(14-10-29(25)36-19-24)27-11-15-43-16-12-27;1-22-5-3-6-27(29-7-4-8-31(36-29)38-19-24-17-34(24,33(39)40)30(38)21-41-2)32(22)43-20-25-10-9-23-18-37(14-11-28(23)35-25)26-12-15-42-16-13-26;1-21-17-36(24-10-14-41-15-11-24)12-8-23-7-6-22(16-27(21)23)19-42-31-25(4-3-5-28(31)34)29-20-43-33(35-29)37-13-9-26(32(38)39)30(18-37)40-2/h5-10,17-18,28-29,33H,4,11-16,19-23H2,1-3H3,(H,41,42);3-8,17,19,26-27,31H,9-16,18,20-22H2,1-2H3,(H,40,41);3-10,24,26,30H,11-21H2,1-2H3,(H,39,40);3-7,16,20-21,24,26,30H,8-15,17-19H2,1-2H3,(H,38,39)/t28-,33-,37+;26-,31+,35+;24-,30+,34+;21-,26+,30-/m0000/s1
InChIKeyGVLWRCNHFFSLMN-QIHINDDXSA-N
XLogP20.94
TPSA363.22 Ų
H-Bond Donors4
H-Bond Acceptors31
Rotatable Bonds36
Heavy Atoms175
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002421.46
LogP ≤ 520.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1031

Analyze (3R,4R)-1-[4-[3-chloro-2-[[(5R)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(1R,2R,5R)-2-(ethoxymethyl)-3-[6-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-(oxan-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[7-(oxan-4-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(3R,4R)-3-methoxy-1-[4-[3-methyl-2-[[(5R)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
CID 118681145
(3R,4R)-1-[6-[2-[[5,5-dimethyl-3-(oxan-4-yl)-2,4-dihydro-1H-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-1-[4-[2-[[5,5-dimethyl-3-(oxan-4-yl)-2,4-dihydro-1H-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3R,4R)-1-[6-[2-[[5,5-dimethyl-3-(oxetan-3-yl)-2,4-dihydro-1H-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[3-methyl-2-[[(5R)-5-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
CID 158169972
(1R,2S,5R)-3-[4-[2-[(2-cyclobutyl-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[4-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[4-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1S,2S,5S)-2-methyl-3-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1S,2S,5S)-2-methyl-3-[4-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 158552101
(3R,4S)-3-methoxy-1-[6-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 118681133
(1R,2S,5R)-2-(methoxymethyl)-3-[4-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 118680996
(3R,4R)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(1R,5R)-3-[4-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,6S)-3-[4-[5-methyl-2-[[7-(oxan-4-yl)-6,8-dihydro-5H-1,7-naphthyridin-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[5-methyl-2-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
CID 158856938
1-[4-[3-chloro-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid
CID 145004622
(1R,2S)-2-(methoxymethyl)-3-[6-[3-methyl-2-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-3-ylmethoxy)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 146351047
(3R,4R)-1-[4-[2-[(2-cyclohexyl-8-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid
CID 118687168
2-(methoxymethyl)-1-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid
CID 146350921
(3S)-1-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylic acid
CID 145004369
(3S,4S)-1-[4-[2-[[5-fluoro-8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid
CID 118681758

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[4-[3-chloro-2-[[(5R)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(1R,2R,5R)-2-(ethoxymethyl)-3-[6-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-(oxan-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[7-(oxan-4-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The IUPAC name of (3R,4R)-1-[4-[3-chloro-2-[[(5R)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(1R,2R,5R)-2-(ethoxymethyl)-3-[6-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-(oxan-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[7-(oxan-4-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (CID 158378266) is (3R,4R)-1-[4-[3-chloro-2-[[(5R)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(1R,2R,5R)-2-(ethoxymethyl)-3-[6-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-(oxan-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[7-(oxan-4-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[4-[3-chloro-2-[[(5R)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(1R,2R,5R)-2-(ethoxymethyl)-3-[6-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-(oxan-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[7-(oxan-4-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[4-[3-chloro-2-[[(5R)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(1R,2R,5R)-2-(ethoxymethyl)-3-[6-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-(oxan-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[7-(oxan-4-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is CCOC[C@@H]1N(c2cccc(-c3cccc(C)c3OCc3cc(C)c4c(c3)CCN(C3CCOCC3)C4)n2)C[C@@H]2C[C@@]21C(=O)O.COC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3ccc4c(n3)CCN(C3CCOCC3)C4)n2)C[C@@H]2C[C@@]21C(=O)O.COC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3cnc4c(c3)CCN(C3CCOCC3)CC4)n2)C[C@@H]2C[C@@]21C(=O)O.CO[C@H]1CN(c2nc(-c3cccc(Cl)c3OCc3ccc4c(c3)[C@@H](C)CN(C3CCOCC3)CC4)cs2)CC[C@H]1C(=O)O.
What is the InChIKey of (3R,4R)-1-[4-[3-chloro-2-[[(5R)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(1R,2R,5R)-2-(ethoxymethyl)-3-[6-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-(oxan-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[7-(oxan-4-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The InChIKey is GVLWRCNHFFSLMN-QIHINDDXSA-N. The full InChI is InChI=1S/C37H45N3O5.C35H42N4O5.C34H40N4O5.C33H40ClN3O5S/c1-4-43-23-33-37(36(41)42)19-28(37)20-40(33)34-10-6-9-32(38-34)30-8-5-7-24(2)35(30)45-22-26-17-25(3)31-21-39(14-11-27(31)18-26)29-12-15-44-16-13-29;1-23-5-3-6-28(30-7-4-8-32(37-30)39-20-26-18-35(26,34(40)41)31(39)22-42-2)33(23)44-21-24-17-25-9-13-38(14-10-29(25)36-19-24)27-11-15-43-16-12-27;1-22-5-3-6-27(29-7-4-8-31(36-29)38-19-24-17-34(24,33(39)40)30(38)21-41-2)32(22)43-20-25-10-9-23-18-37(14-11-28(23)35-25)26-12-15-42-16-13-26;1-21-17-36(24-10-14-41-15-11-24)12-8-23-7-6-22(16-27(21)23)19-42-31-25(4-3-5-28(31)34)29-20-43-33(35-29)37-13-9-26(32(38)39)30(18-37)40-2/h5-10,17-18,28-29,33H,4,11-16,19-23H2,1-3H3,(H,41,42);3-8,17,19,26-27,31H,9-16,18,20-22H2,1-2H3,(H,40,41);3-10,24,26,30H,11-21H2,1-2H3,(H,39,40);3-7,16,20-21,24,26,30H,8-15,17-19H2,1-2H3,(H,38,39)/t28-,33-,37+;26-,31+,35+;24-,30+,34+;21-,26+,30-/m0000/s1.
What are the key properties of (3R,4R)-1-[4-[3-chloro-2-[[(5R)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(1R,2R,5R)-2-(ethoxymethyl)-3-[6-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-(oxan-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[7-(oxan-4-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
(3R,4R)-1-[4-[3-chloro-2-[[(5R)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(1R,2R,5R)-2-(ethoxymethyl)-3-[6-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-(oxan-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[7-(oxan-4-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid has a molecular weight of 2421.46 g/mol, XLogP of 20.94, 36 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[4-[3-chloro-2-[[(5R)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(1R,2R,5R)-2-(ethoxymethyl)-3-[6-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-(oxan-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[7-(oxan-4-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is sourced from PubChem (CID 158378266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).